3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline

C29H29ClF4N6O3 — CID 176865909

About 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline

3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline (PubChem CID 176865909) has the molecular formula C29H29ClF4N6O3 and a molecular weight of 621.04 g/mol. Its IUPAC name is 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
• PubChem CID: 176865909
• Molecular Formula: C29H29ClF4N6O3
• Molecular Weight: 621.04 g/mol
• Exact Mass: 620.19
• IUPAC Name: 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
• SMILES: CC12CC(COc3nc4c5c(nc(-c6cc(N)cc(Cl)c6C(F)(F)F)c(F)c5n3)OCC[C@@H]3[C@@H]5CC[C@H](CN43)N5)(CO1)C2
• InChI: InChI=1S/C29H29ClF4N6O3/c1-27-9-28(10-27,12-43-27)11-42-26-38-23-19-24(39-26)40-8-14-2-3-17(36-14)18(40)4-5-41-25(19)37-22(21(23)31)15-6-13(35)7-16(30)20(15)29(32,33)34/h6-7,14,17-18,36H,2-5,8-12,35H2,1H3/t14-,17+,18-,27?,28?/m1/s1
• InChIKey: DGFJTFJAWQWPQZ-PEVFPVIISA-N
• XLogP: 5.12
• TPSA: 107.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.04
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?

The IUPAC name of 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline (CID 176865909) is 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline is CC12CC(COc3nc4c5c(nc(-c6cc(N)cc(Cl)c6C(F)(F)F)c(F)c5n3)OCC[C@@H]3[C@@H]5CC[C@H](CN43)N5)(CO1)C2.

What is the InChIKey of 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?

The InChIKey is DGFJTFJAWQWPQZ-PEVFPVIISA-N. The full InChI is InChI=1S/C29H29ClF4N6O3/c1-27-9-28(10-27,12-43-27)11-42-26-38-23-19-24(39-26)40-8-14-2-3-17(36-14)18(40)4-5-41-25(19)37-22(21(23)31)15-6-13(35)7-16(30)20(15)29(32,33)34/h6-7,14,17-18,36H,2-5,8-12,35H2,1H3/t14-,17+,18-,27?,28?/m1/s1.

What are the key properties of 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?

3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline has a molecular weight of 621.04 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176865909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).